Advanced AiiDA workflows for Wannier90
Advanced AiiDA workflows for automated Wannierisation.
The protocol for automating the construction of Wannier functions is discussed in the articles listed in the Support and citations.
Install latest release by
pip install aiida-wannier90-workflows
Or install the development version by
git clone https://github.com/aiidateam/aiida-wannier90-workflows.git cd aiida-wannier90-workflows/ pip install -e .
See the examples folder on how to use the workflows.
Support and citations
If you find this package useful, please cite the following articles
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023)
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023)
- Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020)
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